USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -60:sc= -1.11 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.23 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.08! C(o=-14!,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.57! C(o=-14!,f=-17!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0173 X(o=-0.017,f=-0.33) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0273 K(o=-0.027,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.201 -3.768 0.306 1.00 0.00 N ATOM 125 CA PRO A 12 -11.210 -3.691 -1.158 1.00 0.00 C ATOM 126 C PRO A 12 -10.252 -2.630 -1.689 1.00 0.00 C ATOM 127 O PRO A 12 -10.179 -2.394 -2.895 1.00 0.00 O ATOM 128 CB PRO A 12 -12.657 -3.317 -1.485 1.00 0.00 C ATOM 129 CG PRO A 12 -13.153 -2.619 -0.265 1.00 0.00 C ATOM 130 CD PRO A 12 -12.455 -3.271 0.897 1.00 0.00 C ATOM 0 HA PRO A 12 -10.883 -4.624 -1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.710 -2.670 -2.361 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.254 -4.202 -1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.929 -1.553 -0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.235 -2.714 -0.174 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.266 -2.561 1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.049 -4.081 1.319 1.00 0.00 H new ATOM 138 N TYR A 13 -9.519 -1.994 -0.782 1.00 0.00 N ATOM 139 CA TYR A 13 -8.567 -0.956 -1.159 1.00 0.00 C ATOM 140 C TYR A 13 -7.215 -1.188 -0.491 1.00 0.00 C ATOM 141 O TYR A 13 -7.083 -1.062 0.726 1.00 0.00 O ATOM 142 CB TYR A 13 -9.107 0.423 -0.778 1.00 0.00 C ATOM 143 CG TYR A 13 -10.430 0.757 -1.430 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.478 1.346 -2.687 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.631 0.483 -0.788 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.685 1.654 -3.286 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.843 0.785 -1.380 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.864 1.371 -2.629 1.00 0.00 C ATOM 149 OH TYR A 13 -14.068 1.674 -3.222 1.00 0.00 O ATOM 0 H TYR A 13 -9.566 -2.179 0.220 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.430 -0.999 -2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.223 0.472 0.305 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.374 1.180 -1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.557 1.567 -3.205 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.618 0.026 0.191 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.705 2.114 -4.263 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.768 0.564 -0.868 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.801 1.410 -2.628 1.00 0.00 H new ATOM 159 N GLU A 14 -6.215 -1.527 -1.298 1.00 0.00 N ATOM 160 CA GLU A 14 -4.873 -1.777 -0.785 1.00 0.00 C ATOM 161 C GLU A 14 -3.854 -0.861 -1.458 1.00 0.00 C ATOM 162 O GLU A 14 -3.785 -0.785 -2.685 1.00 0.00 O ATOM 163 CB GLU A 14 -4.482 -3.240 -1.005 1.00 0.00 C ATOM 164 CG GLU A 14 -3.312 -3.694 -0.150 1.00 0.00 C ATOM 165 CD GLU A 14 -2.992 -5.165 -0.331 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.421 -5.522 -1.382 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.313 -5.958 0.578 1.00 0.00 O ATOM 0 H GLU A 14 -6.308 -1.635 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.876 -1.566 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.343 -3.873 -0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.231 -3.386 -2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.432 -3.101 -0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.537 -3.502 0.899 1.00 0.00 H new ATOM 174 N CYS A 15 -3.065 -0.166 -0.645 1.00 0.00 N ATOM 175 CA CYS A 15 -2.050 0.746 -1.159 1.00 0.00 C ATOM 176 C CYS A 15 -1.026 -0.002 -2.008 1.00 0.00 C ATOM 177 O CYS A 15 -0.402 -0.958 -1.547 1.00 0.00 O ATOM 178 CB CYS A 15 -1.347 1.462 -0.005 1.00 0.00 C ATOM 179 SG CYS A 15 -0.749 3.132 -0.420 1.00 0.00 S ATOM 0 H CYS A 15 -3.109 -0.217 0.373 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.546 1.485 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.035 1.533 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.502 0.856 0.324 1.00 0.00 H new ATOM 0 HG CYS A 15 0.104 3.057 -1.398 1.00 0.00 H new ATOM 184 N SER A 16 -0.859 0.441 -3.250 1.00 0.00 N ATOM 185 CA SER A 16 0.087 -0.188 -4.165 1.00 0.00 C ATOM 186 C SER A 16 1.495 0.358 -3.950 1.00 0.00 C ATOM 187 O SER A 16 2.286 0.455 -4.889 1.00 0.00 O ATOM 188 CB SER A 16 -0.345 0.039 -5.614 1.00 0.00 C ATOM 189 OG SER A 16 -1.661 -0.438 -5.835 1.00 0.00 O ATOM 0 H SER A 16 -1.366 1.233 -3.646 1.00 0.00 H new ATOM 0 HA SER A 16 0.096 -1.259 -3.960 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.296 1.102 -5.849 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.347 -0.468 -6.287 1.00 0.00 H new ATOM 0 HG SER A 16 -1.914 -0.279 -6.768 1.00 0.00 H new ATOM 195 N VAL A 17 1.802 0.714 -2.707 1.00 0.00 N ATOM 196 CA VAL A 17 3.115 1.249 -2.367 1.00 0.00 C ATOM 197 C VAL A 17 3.679 0.573 -1.122 1.00 0.00 C ATOM 198 O VAL A 17 4.609 -0.230 -1.205 1.00 0.00 O ATOM 199 CB VAL A 17 3.057 2.770 -2.130 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.422 3.299 -1.717 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.554 3.484 -3.376 1.00 0.00 C ATOM 0 H VAL A 17 1.159 0.642 -1.918 1.00 0.00 H new ATOM 0 HA VAL A 17 3.769 1.045 -3.215 1.00 0.00 H new ATOM 0 HB VAL A 17 2.357 2.967 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.361 4.375 -1.554 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.738 2.810 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.146 3.092 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.519 4.558 -3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.227 3.281 -4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.554 3.126 -3.622 1.00 0.00 H new ATOM 211 N CYS A 18 3.110 0.903 0.033 1.00 0.00 N ATOM 212 CA CYS A 18 3.555 0.329 1.297 1.00 0.00 C ATOM 213 C CYS A 18 2.847 -0.995 1.571 1.00 0.00 C ATOM 214 O CYS A 18 3.400 -1.884 2.217 1.00 0.00 O ATOM 215 CB CYS A 18 3.295 1.306 2.444 1.00 0.00 C ATOM 216 SG CYS A 18 1.575 1.898 2.543 1.00 0.00 S ATOM 0 H CYS A 18 2.339 1.565 0.119 1.00 0.00 H new ATOM 0 HA CYS A 18 4.626 0.141 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.556 0.822 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.957 2.164 2.333 1.00 0.00 H new ATOM 0 HG CYS A 18 1.455 2.718 3.545 1.00 0.00 H new ATOM 221 N GLY A 19 1.619 -1.117 1.076 1.00 0.00 N ATOM 222 CA GLY A 19 0.855 -2.335 1.278 1.00 0.00 C ATOM 223 C GLY A 19 -0.163 -2.202 2.393 1.00 0.00 C ATOM 224 O GLY A 19 -0.378 -3.138 3.163 1.00 0.00 O ATOM 0 H GLY A 19 1.140 -0.395 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.343 -2.597 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.537 -3.154 1.508 1.00 0.00 H new ATOM 228 N LYS A 20 -0.793 -1.035 2.481 1.00 0.00 N ATOM 229 CA LYS A 20 -1.794 -0.781 3.510 1.00 0.00 C ATOM 230 C LYS A 20 -3.189 -1.150 3.014 1.00 0.00 C ATOM 231 O LYS A 20 -3.362 -1.558 1.866 1.00 0.00 O ATOM 232 CB LYS A 20 -1.763 0.691 3.929 1.00 0.00 C ATOM 233 CG LYS A 20 -2.182 0.921 5.371 1.00 0.00 C ATOM 234 CD LYS A 20 -1.560 2.187 5.936 1.00 0.00 C ATOM 235 CE LYS A 20 -2.365 2.729 7.107 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.788 3.994 7.639 1.00 0.00 N ATOM 0 H LYS A 20 -0.628 -0.250 1.851 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.558 -1.403 4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.755 1.080 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.421 1.261 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.268 0.991 5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.885 0.066 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.540 1.979 6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.499 2.944 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.393 2.904 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.398 1.983 7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.365 4.331 8.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.815 3.822 7.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.780 4.714 6.889 1.00 0.00 H new ATOM 250 N ALA A 21 -4.180 -1.003 3.887 1.00 0.00 N ATOM 251 CA ALA A 21 -5.560 -1.317 3.536 1.00 0.00 C ATOM 252 C ALA A 21 -6.517 -0.258 4.073 1.00 0.00 C ATOM 253 O ALA A 21 -6.430 0.140 5.234 1.00 0.00 O ATOM 254 CB ALA A 21 -5.939 -2.692 4.067 1.00 0.00 C ATOM 0 H ALA A 21 -4.053 -0.669 4.842 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.641 -1.324 2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.972 -2.914 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.281 -3.444 3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.836 -2.704 5.152 1.00 0.00 H new ATOM 260 N PHE A 22 -7.430 0.194 3.219 1.00 0.00 N ATOM 261 CA PHE A 22 -8.403 1.208 3.607 1.00 0.00 C ATOM 262 C PHE A 22 -9.820 0.765 3.255 1.00 0.00 C ATOM 263 O PHE A 22 -10.029 0.014 2.303 1.00 0.00 O ATOM 264 CB PHE A 22 -8.087 2.538 2.920 1.00 0.00 C ATOM 265 CG PHE A 22 -6.708 3.053 3.217 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.624 2.651 2.453 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.496 3.940 4.260 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.354 3.124 2.724 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.228 4.416 4.535 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.155 4.007 3.767 1.00 0.00 C ATOM 0 H PHE A 22 -7.516 -0.126 2.254 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.340 1.341 4.687 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.196 2.416 1.842 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.819 3.282 3.233 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.773 1.960 1.636 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.331 4.263 4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.518 2.803 2.120 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.076 5.108 5.350 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.163 4.377 3.982 1.00 0.00 H new ATOM 280 N SER A 23 -10.791 1.235 4.032 1.00 0.00 N ATOM 281 CA SER A 23 -12.189 0.884 3.806 1.00 0.00 C ATOM 282 C SER A 23 -12.744 1.621 2.591 1.00 0.00 C ATOM 283 O SER A 23 -13.488 1.052 1.792 1.00 0.00 O ATOM 284 CB SER A 23 -13.026 1.214 5.044 1.00 0.00 C ATOM 285 OG SER A 23 -13.086 0.108 5.928 1.00 0.00 O ATOM 0 H SER A 23 -10.636 1.860 4.823 1.00 0.00 H new ATOM 0 HA SER A 23 -12.243 -0.188 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.596 2.073 5.559 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.034 1.496 4.741 1.00 0.00 H new ATOM 0 HG SER A 23 -13.625 0.344 6.712 1.00 0.00 H new ATOM 291 N HIS A 24 -12.377 2.892 2.460 1.00 0.00 N ATOM 292 CA HIS A 24 -12.838 3.709 1.342 1.00 0.00 C ATOM 293 C HIS A 24 -11.718 3.925 0.329 1.00 0.00 C ATOM 294 O HIS A 24 -10.572 3.540 0.564 1.00 0.00 O ATOM 295 CB HIS A 24 -13.352 5.057 1.847 1.00 0.00 C ATOM 296 CG HIS A 24 -14.508 5.591 1.057 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.393 6.637 0.167 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.808 5.215 1.027 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.572 6.883 -0.375 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.448 6.033 0.129 1.00 0.00 N ATOM 0 H HIS A 24 -11.763 3.378 3.113 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.653 3.180 0.848 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.652 4.955 2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.538 5.781 1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.258 4.420 1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.784 7.649 -1.106 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.439 5.991 -0.110 1.00 0.00 H new ATOM 308 N ARG A 25 -12.056 4.543 -0.798 1.00 0.00 N ATOM 309 CA ARG A 25 -11.080 4.808 -1.847 1.00 0.00 C ATOM 310 C ARG A 25 -10.316 6.099 -1.565 1.00 0.00 C ATOM 311 O ARG A 25 -9.086 6.116 -1.566 1.00 0.00 O ATOM 312 CB ARG A 25 -11.773 4.899 -3.207 1.00 0.00 C ATOM 313 CG ARG A 25 -10.872 4.536 -4.376 1.00 0.00 C ATOM 314 CD ARG A 25 -10.111 5.748 -4.891 1.00 0.00 C ATOM 315 NE ARG A 25 -8.842 5.934 -4.194 1.00 0.00 N ATOM 316 CZ ARG A 25 -7.756 5.208 -4.437 1.00 0.00 C ATOM 317 NH1 ARG A 25 -7.786 4.252 -5.356 1.00 0.00 N ATOM 318 NH2 ARG A 25 -6.638 5.438 -3.761 1.00 0.00 N ATOM 0 H ARG A 25 -12.999 4.870 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.369 3.982 -1.864 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.640 4.238 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.146 5.914 -3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.165 3.766 -4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.472 4.113 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.925 5.632 -5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.725 6.640 -4.770 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.786 6.661 -3.481 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.644 4.073 -5.878 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.951 3.696 -5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.612 6.173 -3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.805 4.880 -3.948 1.00 0.00 H new ATOM 332 N GLN A 26 -11.056 7.178 -1.326 1.00 0.00 N ATOM 333 CA GLN A 26 -10.448 8.473 -1.045 1.00 0.00 C ATOM 334 C GLN A 26 -9.344 8.341 -0.001 1.00 0.00 C ATOM 335 O GLN A 26 -8.243 8.862 -0.179 1.00 0.00 O ATOM 336 CB GLN A 26 -11.509 9.463 -0.560 1.00 0.00 C ATOM 337 CG GLN A 26 -11.084 10.917 -0.681 1.00 0.00 C ATOM 338 CD GLN A 26 -12.257 11.875 -0.613 1.00 0.00 C ATOM 339 OE1 GLN A 26 -12.967 12.077 -1.599 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.467 12.473 0.554 1.00 0.00 N ATOM 0 H GLN A 26 -12.076 7.180 -1.321 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.006 8.847 -1.969 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.424 9.312 -1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.746 9.248 0.482 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.380 11.153 0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.557 11.060 -1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.854 12.277 1.345 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.241 13.129 0.659 1.00 0.00 H new ATOM 349 N SER A 27 -9.646 7.640 1.087 1.00 0.00 N ATOM 350 CA SER A 27 -8.680 7.443 2.162 1.00 0.00 C ATOM 351 C SER A 27 -7.336 6.983 1.606 1.00 0.00 C ATOM 352 O SER A 27 -6.288 7.535 1.945 1.00 0.00 O ATOM 353 CB SER A 27 -9.207 6.418 3.168 1.00 0.00 C ATOM 354 OG SER A 27 -10.356 6.906 3.838 1.00 0.00 O ATOM 0 H SER A 27 -10.552 7.199 1.248 1.00 0.00 H new ATOM 0 HA SER A 27 -8.537 8.397 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.450 5.489 2.652 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.430 6.185 3.895 1.00 0.00 H new ATOM 0 HG SER A 27 -10.675 6.232 4.474 1.00 0.00 H new ATOM 360 N LEU A 28 -7.373 5.967 0.751 1.00 0.00 N ATOM 361 CA LEU A 28 -6.159 5.431 0.146 1.00 0.00 C ATOM 362 C LEU A 28 -5.483 6.475 -0.737 1.00 0.00 C ATOM 363 O LEU A 28 -4.259 6.611 -0.728 1.00 0.00 O ATOM 364 CB LEU A 28 -6.483 4.183 -0.677 1.00 0.00 C ATOM 365 CG LEU A 28 -5.371 3.676 -1.595 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.194 3.166 -0.777 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.895 2.585 -2.517 1.00 0.00 C ATOM 0 H LEU A 28 -8.231 5.498 0.461 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.472 5.161 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.754 3.381 0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.362 4.392 -1.286 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.027 4.508 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.412 2.809 -1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.802 3.975 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.523 2.348 -0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.089 2.237 -3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.268 1.752 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.704 2.983 -3.129 1.00 0.00 H new ATOM 379 N SER A 29 -6.288 7.211 -1.496 1.00 0.00 N ATOM 380 CA SER A 29 -5.767 8.242 -2.386 1.00 0.00 C ATOM 381 C SER A 29 -5.022 9.315 -1.597 1.00 0.00 C ATOM 382 O SER A 29 -3.907 9.699 -1.950 1.00 0.00 O ATOM 383 CB SER A 29 -6.906 8.879 -3.185 1.00 0.00 C ATOM 384 OG SER A 29 -6.406 9.783 -4.154 1.00 0.00 O ATOM 0 H SER A 29 -7.303 7.113 -1.513 1.00 0.00 H new ATOM 0 HA SER A 29 -5.067 7.771 -3.077 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.489 8.100 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.580 9.403 -2.508 1.00 0.00 H new ATOM 0 HG SER A 29 -7.153 10.175 -4.652 1.00 0.00 H new ATOM 390 N VAL A 30 -5.648 9.795 -0.528 1.00 0.00 N ATOM 391 CA VAL A 30 -5.046 10.823 0.313 1.00 0.00 C ATOM 392 C VAL A 30 -3.797 10.299 1.013 1.00 0.00 C ATOM 393 O VAL A 30 -2.796 11.005 1.133 1.00 0.00 O ATOM 394 CB VAL A 30 -6.039 11.335 1.373 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.370 12.351 2.286 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.268 11.934 0.706 1.00 0.00 C ATOM 0 H VAL A 30 -6.572 9.489 -0.223 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.771 11.648 -0.344 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.360 10.490 1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.087 12.701 3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.524 11.885 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.019 13.196 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.959 12.291 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.968 12.767 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.759 11.174 0.099 1.00 0.00 H new ATOM 406 N HIS A 31 -3.863 9.054 1.475 1.00 0.00 N ATOM 407 CA HIS A 31 -2.737 8.433 2.163 1.00 0.00 C ATOM 408 C HIS A 31 -1.528 8.326 1.239 1.00 0.00 C ATOM 409 O HIS A 31 -0.423 8.728 1.601 1.00 0.00 O ATOM 410 CB HIS A 31 -3.127 7.046 2.675 1.00 0.00 C ATOM 411 CG HIS A 31 -1.968 6.105 2.798 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.028 6.197 3.803 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.601 5.048 2.037 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.132 5.238 3.653 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.457 4.526 2.589 1.00 0.00 N ATOM 0 H HIS A 31 -4.684 8.456 1.385 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.469 9.063 3.011 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.606 7.149 3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.866 6.613 2.000 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.113 4.683 1.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.721 5.065 4.292 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.058 3.720 2.235 1.00 0.00 H new ATOM 423 N GLN A 32 -1.746 7.780 0.047 1.00 0.00 N ATOM 424 CA GLN A 32 -0.673 7.619 -0.927 1.00 0.00 C ATOM 425 C GLN A 32 0.213 8.859 -0.971 1.00 0.00 C ATOM 426 O GLN A 32 1.409 8.770 -1.250 1.00 0.00 O ATOM 427 CB GLN A 32 -1.253 7.343 -2.315 1.00 0.00 C ATOM 428 CG GLN A 32 -1.598 5.881 -2.551 1.00 0.00 C ATOM 429 CD GLN A 32 -1.919 5.584 -4.002 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.561 6.349 -4.898 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.598 4.468 -4.242 1.00 0.00 N ATOM 0 H GLN A 32 -2.656 7.442 -0.267 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.063 6.770 -0.620 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.151 7.946 -2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.536 7.665 -3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.762 5.258 -2.233 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.452 5.608 -1.931 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.875 3.863 -3.469 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.843 4.216 -5.200 1.00 0.00 H new ATOM 440 N ARG A 33 -0.382 10.015 -0.693 1.00 0.00 N ATOM 441 CA ARG A 33 0.354 11.274 -0.702 1.00 0.00 C ATOM 442 C ARG A 33 1.677 11.136 0.046 1.00 0.00 C ATOM 443 O ARG A 33 2.716 11.603 -0.421 1.00 0.00 O ATOM 444 CB ARG A 33 -0.488 12.385 -0.072 1.00 0.00 C ATOM 445 CG ARG A 33 -1.665 12.818 -0.930 1.00 0.00 C ATOM 446 CD ARG A 33 -2.033 14.272 -0.679 1.00 0.00 C ATOM 447 NE ARG A 33 -2.700 14.875 -1.829 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.848 16.185 -1.990 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.378 17.026 -1.079 1.00 0.00 N ATOM 450 NH2 ARG A 33 -3.467 16.657 -3.064 1.00 0.00 N ATOM 0 H ARG A 33 -1.371 10.106 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 33 0.569 11.534 -1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.860 12.044 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.149 13.249 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.419 12.680 -1.983 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.525 12.182 -0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.685 14.335 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.132 14.839 -0.445 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.073 14.256 -2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.901 16.667 -0.252 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.493 18.032 -1.206 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.830 16.014 -3.767 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.580 17.663 -3.186 1.00 0.00 H new ATOM 464 N ILE A 34 1.629 10.494 1.208 1.00 0.00 N ATOM 465 CA ILE A 34 2.823 10.295 2.020 1.00 0.00 C ATOM 466 C ILE A 34 3.980 9.769 1.176 1.00 0.00 C ATOM 467 O ILE A 34 5.144 10.072 1.442 1.00 0.00 O ATOM 468 CB ILE A 34 2.560 9.315 3.178 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.423 7.887 2.645 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.309 9.722 3.943 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.328 6.842 3.735 1.00 0.00 C ATOM 0 H ILE A 34 0.776 10.103 1.608 1.00 0.00 H new ATOM 0 HA ILE A 34 3.090 11.268 2.433 1.00 0.00 H new ATOM 0 HB ILE A 34 3.408 9.348 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.535 7.826 2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.279 7.661 2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.136 9.020 4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.441 10.725 4.350 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.452 9.714 3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.233 5.854 3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.227 6.875 4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.455 7.043 4.357 1.00 0.00 H new ATOM 483 N HIS A 35 3.651 8.981 0.158 1.00 0.00 N ATOM 484 CA HIS A 35 4.663 8.414 -0.727 1.00 0.00 C ATOM 485 C HIS A 35 5.157 9.457 -1.726 1.00 0.00 C ATOM 486 O HIS A 35 6.305 9.414 -2.166 1.00 0.00 O ATOM 487 CB HIS A 35 4.099 7.204 -1.472 1.00 0.00 C ATOM 488 CG HIS A 35 3.381 6.235 -0.584 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.905 5.773 0.604 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.172 5.642 -0.716 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.050 4.936 1.164 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.990 4.839 0.383 1.00 0.00 N ATOM 0 H HIS A 35 2.693 8.720 -0.075 1.00 0.00 H new ATOM 0 HA HIS A 35 5.507 8.094 -0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.414 7.551 -2.246 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.914 6.686 -1.977 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.479 5.775 -1.534 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.194 4.419 2.101 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.169 4.262 0.566 1.00 0.00 H new